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ASINEX-ZINC00415806

 MMsINC code: MMs00131221
Type: Neutral
Formula: C16H18FN3O2S
SMILES:   S(CC(=O)NC1CCCCC1)c1oc(nn1)-c1cc(F)ccc1
InChI:   InChI=1/C16H18FN3O2S/c17-12-6-4-5-11(9-12)15-19-20-16(22-15)23-10-14(21)18-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2,(H,18,21)

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Potential Energy
Epot(MMFF94)=40.4156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -6.91374  SlogP: 3.4167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186368  Sterimol/B1: 2.50146  Sterimol/B2: 2.84173  Sterimol/B3: 3.57938
  Sterimol/B4: 4.93775  Sterimol/L: 20.743 
 
 Surface and Volume Properties
  Accessible surface: 590.622  Positive charged surface: 346.843  Negative charged surface: 243.779  Volume: 304
  Hydrophobic surface: 446.203  Hydrophilic surface: 144.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.